GENERAL INFO

Title: 000148463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -876.375411534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2734 3.8161 1.7267 8.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8326 -79.9732 -106.3172 -11.3605 -1.7582 6.6038

JOB |

Energies

Energy Value Units
SCF Done: -876.375405856 Eh
Zero-point correction 0.202533 Eh
Thermal correction to Energy 0.218214 Eh
Thermal correction to Enthalpy 0.219158 Eh
Thermal correction to Gibbs Free Energy 0.159192 Eh
Sum of electronic and zero-point Energies -876.172872 Eh
Sum of electronic and thermal Energies -876.157192 Eh
Sum of electronic and thermal Enthalpies -876.156248 Eh
Sum of electronic and thermal Free Energies -876.216214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4696 5.1374 -1.4813 8.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3384 -84.3757 -106.6340 16.1387 -0.7977 -5.2717

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